 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | P(OC1C(O)C(OC1CO)N1C=CC(=NC1=O)N)(OCC1OC(n2c3N=C(NC(=O)c3nc2 )N)C(O)C1O)(=O)[O-] |
| InChI: | InChI=1/C19H25N8O12P/c20-8-1-2-26(19(33)23-8)17-12(31)13(6(3-28)37-17)39-40(34,35)36-4-7-10(29)11(30)16(38-7)27-5-22-9-14(27)24-18(21)25-15(9)32/h1-2,5-7,10-13,16-17,28-31H,3-4H2,(H,34,35)(H2,20,23,33)(H3,21,24,25,32)/p-1/t6-,7+,10-,11-,12+,13+,16+,17+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=14.0766 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 587.419 g/mol | logS: -1.55435 | SlogP: -5.528 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0568932 | Sterimol/B1: 3.96794 | Sterimol/B2: 4.56557 | Sterimol/B3: 4.88291 | |||
| Sterimol/B4: 5.87587 | Sterimol/L: 22.7135 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 809.129 | Positive charged surface: 504.816 | Negative charged surface: 304.314 | Volume: 451.375 | |||
| Hydrophobic surface: 258.268 | Hydrophilic surface: 550.861 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 13 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
|
